Acta Crystallographica Section E: Crystallographic Communications最新文献

{"title":"Crystal structure and Hirshfeld surface analysis of (2,7-di­eth­oxy­naphthalene-1,8-di­yl)bis­[(4-bromophen­yl)methanone]","authors":"Kun Li ,&nbsp;Jiali Yao ,&nbsp;Hiroaki Iitsuka ,&nbsp;Noriyuki Yonezawa ,&nbsp;Akiko Okamoto","doi":"10.1107/S205698902401123X","DOIUrl":"10.1107/S205698902401123X","url":null,"abstract":"<div><div>In the title compound, the two 4-bromo­benzoyl groups are attached in a non-coplanar fashion to the naphthalene ring system and are oriented in opposite directions.</div></div><div><div>The title compound, C₂₈H₂₂Br₂O₄, crystallizes in the monoclinic space group <em>P</em>2₁/<em>c</em> at 193 K. The two 4-bromo­benzoyl groups are attached in a non-coplanar fashion to the naphthalene ring system and are oriented in opposite directions. The two 4-bromo­benzene rings are tilted almost symmetrically with respect to the naphthalene ring system. The crystal packing features several kinds of non-classical hydrogen bonds such as C—H⋯<em>X</em> (<em>X</em> = polar atom), in which the C—H group acts as a hydrogen-atom donor, and C—H⋯π inter­actions. The two-dimensional fingerprint plots generated in a Hirshfeld surface analysis show non-classical hydrogen bonding with short contacts involving the bromo group.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 12","pages":"Pages 1313-1317"},"PeriodicalIF":0.5,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129255","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Crystal structure and Hirshfeld surface analysis of bis­(benzoyl­acetonato)(ethanol)dioxidouranium(VI)","authors":"Xolida Jabborova ,&nbsp;Xusnida Tursinboyeva ,&nbsp;Bakhtigul Ruzieva ,&nbsp;Kambarali Turgunov ,&nbsp;Jamshid Ashurov ,&nbsp;Akmaljon Tojiboev ,&nbsp;Shahlo Daminova","doi":"10.1107/S2056989024010417","DOIUrl":"10.1107/S2056989024010417","url":null,"abstract":"<div><div>In the complex, the ligand binds to the metal through an oxygen atom. The geometry of the seven-coordinate U atom is penta­gonal bipyramidal, with the uranyl O atoms in apical positions.</div></div><div><div>A new uranium metal–organic complex salt, [U(C₁₀H₉O₂)₂O₂(C₂H₆O)], with benzoyl acetone, namely, bis­(benzoyl­acetonato)(ethanol)dioxidouranium(VI), was synthesized. The compound has monoclinic <em>P</em>2₁/<em>n</em> symmetry. The geometry of the seven-coordinate U atom is penta­gonal bipyramidal, with the uranyl oxygen atoms in apical positions. In the complex, the ligands bind to the metal through oxygen atoms. Additional weak O—H⋯O contacts between the cations and anions consolidate the three-dimensional arrangement of the structure. On the Hirshfeld surface, the largest contributions come from the short contacts such as van der Waals forces, including H⋯H, O⋯H and C⋯H. Inter­actions including C⋯C and O⋯C contacts were also observed; however, their contribution to the overall cohesion of the crystal structure is minor. A packing analysis was performed to check the strength of the crystal packing.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 12","pages":"Pages 1250-1254"},"PeriodicalIF":0.5,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129252","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Crystal structures of six miscellaneous products arising from the oxidation of precursors R1R2R3PEAuX (R = tert-butyl or isopropyl; E = S or Se; X = Cl, Br or I)","authors":"Daniel Upmann ,&nbsp;Dirk Bockfeld ,&nbsp;Peter G. Jones","doi":"10.1107/S2056989024010788","DOIUrl":"10.1107/S2056989024010788","url":null,"abstract":"&lt;div&gt;&lt;div&gt;Various compounds involving phosphane chalcogenides (or their derivatives) and gold have been characterized; their packing is analysed in terms of weak hydrogen bonds and halogen⋯chalcogen contacts.&lt;/div&gt;&lt;/div&gt;&lt;div&gt;&lt;div&gt;Compound &lt;strong&gt;1&lt;/strong&gt;, (disulfane-1,2-di­yl)bis­(&lt;em&gt;tert&lt;/em&gt;-butyl­diiso­propyl­phospho­nium) bis­[tetra­chlorido­aurate(III)], (&lt;sup&gt;&lt;em&gt;t&lt;/em&gt;&lt;/sup&gt;Bu&lt;sup&gt;&lt;em&gt;i&lt;/em&gt;&lt;/sup&gt;Pr&lt;sub&gt;2&lt;/sub&gt;P)&lt;sub&gt;2&lt;/sub&gt;S&lt;sub&gt;2&lt;/sub&gt;·[AuCl&lt;sub&gt;4&lt;/sub&gt;]&lt;sub&gt;2&lt;/sub&gt;, contains the first structurally characterized dication of the form {(&lt;em&gt;R&lt;/em&gt;&lt;sub&gt;3&lt;/sub&gt;P)&lt;sub&gt;2&lt;/sub&gt;&lt;em&gt;E&lt;/em&gt;}&lt;sub&gt;2&lt;/sub&gt;&lt;sup&gt;2+&lt;/sup&gt;. The ions are linked by S⋯Cl contacts and C—H&lt;sub&gt;methine&lt;/sub&gt;⋯Cl hydrogen bonds to form ribbons of residues parallel to the &lt;em&gt;a&lt;/em&gt; axis. Compound &lt;strong&gt;2&lt;/strong&gt; is bis­(di-&lt;em&gt;tert&lt;/em&gt;-butyl­iso­propyl­phosphine sulfide-κ&lt;em&gt;S&lt;/em&gt;)gold(I) triiodide/di­iodido­aurate(I)(0.905/0.095), [Au(C&lt;sub&gt;11&lt;/sub&gt;H&lt;sub&gt;25&lt;/sub&gt;PS)&lt;sub&gt;2&lt;/sub&gt;][AuI&lt;sub&gt;2&lt;/sub&gt;]&lt;sub&gt;0.095&lt;/sub&gt;(I&lt;sub&gt;3&lt;/sub&gt;)&lt;sub&gt;0.905&lt;/sub&gt;, or [(&lt;sup&gt;&lt;em&gt;t&lt;/em&gt;&lt;/sup&gt;Bu&lt;sub&gt;2&lt;/sub&gt;&lt;sup&gt;&lt;em&gt;i&lt;/em&gt;&lt;/sup&gt;PrPS)&lt;sub&gt;2&lt;/sub&gt;Au]I&lt;sub&gt;3&lt;/sub&gt; with 9.5% of the triiodide replaced by di­iodido­aurate(I). Chains of alternating anions and cations parallel to [110] are formed by two S⋯I contacts. Compound &lt;strong&gt;3&lt;/strong&gt; is bis­(&lt;em&gt;tert&lt;/em&gt;-butyl­diiso­propyl­phosphine sulfide-κ&lt;em&gt;S&lt;/em&gt;)gold(I) triiodide/di­iodido­aurate(I)(0.875/0.125), [Au(C&lt;sub&gt;10&lt;/sub&gt;H&lt;sub&gt;23&lt;/sub&gt;PS)&lt;sub&gt;2&lt;/sub&gt;][AuI&lt;sub&gt;2&lt;/sub&gt;]&lt;sub&gt;0.125&lt;/sub&gt;(I&lt;sub&gt;3&lt;/sub&gt;)&lt;sub&gt;0.875&lt;/sub&gt; or [(&lt;sup&gt;&lt;em&gt;t&lt;/em&gt;&lt;/sup&gt;Bu&lt;sup&gt;&lt;em&gt;i&lt;/em&gt;&lt;/sup&gt;Pr&lt;sub&gt;2&lt;/sub&gt;PS)&lt;sub&gt;2&lt;/sub&gt;Au]I&lt;sub&gt;3&lt;/sub&gt; with 12.5% of the triiodide replaced by di­iodo­aurate(I). Chains parallel to [101] are formed by two S⋯I contacts. Compound &lt;strong&gt;4&lt;/strong&gt;, bis­(di-&lt;em&gt;tert&lt;/em&gt;-butyl­iso­propyl­phosphine sulfide-κ&lt;em&gt;S&lt;/em&gt;)gold(I) hepta­iodide, [Au(C&lt;sub&gt;11&lt;/sub&gt;H&lt;sub&gt;25&lt;/sub&gt;PS)&lt;sub&gt;2&lt;/sub&gt;]I&lt;sub&gt;7&lt;/sub&gt; or [(&lt;sup&gt;&lt;em&gt;t&lt;/em&gt;&lt;/sup&gt;Bu&lt;sub&gt;2&lt;/sub&gt;&lt;sup&gt;&lt;em&gt;i&lt;/em&gt;&lt;/sup&gt;PrPS)&lt;sub&gt;2&lt;/sub&gt;Au]I&lt;sub&gt;3&lt;/sub&gt;·2I&lt;sub&gt;2&lt;/sub&gt;, is formally the bis-diiodine adduct of &lt;strong&gt;3&lt;/strong&gt;, uncontaminated by di­iodido­aurate(I). The cations and anions display crystallographic twofold symmetry. The unbranched I&lt;sub&gt;7&lt;/sub&gt;&lt;sup&gt;−&lt;/sup&gt; groups, I—I⋯I—I—I⋯I—I, are bent at the third and fifth atoms. The anions are linked by two S⋯I contacts to form a layer structure parallel to the &lt;em&gt;bc&lt;/em&gt; plane. In all three structures &lt;strong&gt;2&lt;/strong&gt;–&lt;strong&gt;4&lt;/strong&gt;, there are also weak C—H&lt;sub&gt;methine&lt;/sub&gt;⋯I contacts. Compound &lt;strong&gt;5&lt;/strong&gt;, di­bromido­(di-&lt;em&gt;tert&lt;/em&gt;-butyl­dithio­phosphato-κ&lt;sup&gt;2&lt;/sup&gt;&lt;em&gt;S&lt;/em&gt;,&lt;em&gt;S&lt;/em&gt;′)gold(III), [AuBr&lt;sub&gt;2&lt;/sub&gt;(C&lt;sub&gt;8&lt;/sub&gt;H&lt;sub&gt;18&lt;/sub&gt;PS&lt;sub&gt;2&lt;/sub&gt;)] or [AuBr&lt;sub&gt;2&lt;/sub&gt;(&lt;sup&gt;&lt;em&gt;t&lt;/em&gt;&lt;/sup&gt;Bu&lt;sub&gt;2&lt;/sub&gt;PS&lt;sub&gt;2&lt;/sub&gt;)], contains a four-membered chelate ring. It crystallizes with imposed mirror symmetry. An S⋯Br contact links the mol­ecules to form corrugated layers parallel to the &lt;em&gt;bc&lt;/em&gt; plane. In compound &lt;str","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 12","pages":"Pages 1331-1341"},"PeriodicalIF":0.5,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129251","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis and structure of penta­kis­(2-aminopyridinium) nona­vanado(V)tellurate(VI)","authors":"Houda Mrad ,&nbsp;Ahlem Maalaoui ,&nbsp;Mohamed Rzaigui ,&nbsp;Samah Akriche","doi":"10.1107/S2056989024010533","DOIUrl":"10.1107/S2056989024010533","url":null,"abstract":"<div><div>In the title compound, the tellurium(VI) and vanadium(V) atoms are statistically disordered over two of the ten metal-atom sites in the unprotonated [TeV₉O₂₈]^5– heteropolyanion.</div></div><div><div>In the title compound, (C₅H₇N₂)₅[TeV₉O₂₈], the tellurium and vanadium atoms are statistically disordered over two of the ten metal-atom sites in the [TeV₉O₂₈]^5– heteropolyanion. The anions stack along [100] and are extended into a three-dimensional supra­molecular network through N—H⋯O and weak C—H⋯O hydrogen bonds involving the self-assembled 2-amino­pyridinium penta­mers, which are linked by C—H⋯π and π–π stacking inter­actions. The most important contributions to the Hirshfeld surface arise from O⋯H/H⋯O (54.8%), H⋯H (17.8%) and C⋯H/H⋯C (13.4%) contacts.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 12","pages":"Pages 1255-1258"},"PeriodicalIF":0.5,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129710","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"N,N′-Di­benzyl­ethyl­enedi­ammonium dichloride","authors":"Mary Helene Marmande ,&nbsp;Bailey N. Baxter ,&nbsp;Matthias Zeller ,&nbsp;David C. Forbes","doi":"10.1107/S205698902400954X","DOIUrl":"10.1107/S205698902400954X","url":null,"abstract":"<div><div>Modulation of the phenyl groups in <em>N</em>,<em>N</em>′-di­benzyl­ethyl­enedi­ammonium dichloride in <em>P</em>2₁/<em>n</em> allows for the formation of a network of strong N—H⋯Cl hydrogen bonds and C—H⋯Cl inter­actions and breaks <em>C</em>2/<em>c</em> symmetry.</div></div><div><div>The isolation and crystalline structure of <em>N</em>,<em>N</em>′-di­benzyl­ethyl­enedi­ammonium dichloride, C₁₆H₂₂N₂²⁺·2Cl⁻, is reported. This was obtained as an unintended product of an attempted Curtius rearrangement that involved benzyl­amine as one of the reagents and 1,2-di­chloro­ethane as the solvent. Part of a series of reactions of a course-based undergraduate research experience (CURE), this was not the intended reaction outcome. The goal of the course was to engage students as active participants in a laboratory experience which applies the foundational techniques of a synthetic organic laboratory, using the Curtius rearrangement as a tool for the assembly of medicinally significant scaffolds. The isolation of the title compound, <em>N,N′</em>-di­benzyl­ethyl­enedi­ammonium dichloride, the result of the 1,2-di­chloro­ethane solvent outcompeting the Curtius iso­cyanate inter­mediate in the reaction with the nucleophilic amine, confirms the importance of conducting research at the undergraduate level where the outcome is not predetermined. The solid-state structure of <em>N</em>,<em>N</em>′-di­benzyl­ethyl­enedi­ammonium dichloride was found to feature an all-<em>trans</em> methyl­ene-ammonium backbone. Strong N—H⋯Cl hydrogen bonds and C—H⋯Cl inter­actions lead to a layered structure with pseudo-translational symmetry emulating a <em>C</em>-centered setting. Different phenyl torsion angles at each end of the mol­ecule enable a more stable packing by allowing stronger hydrogen-bonding inter­actions, leading to a more ordered but lower symmetry and modulated structure in <em>P</em>2₁/<em>n</em>.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 11","pages":"Pages 1130-1134"},"PeriodicalIF":0.5,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11660484/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142875768","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Salts of 2-amino-5-iodo­pyridinium","authors":"Benjamin A. Mukda ,&nbsp;Diane A. Dickie ,&nbsp;Mark M. Turnbull","doi":"10.1107/S2056989024010259","DOIUrl":"10.1107/S2056989024010259","url":null,"abstract":"<div><div>Compound <strong>1</strong> is the anhydrous form of the known crystal 2-amino-5-iodo­pyridinium bromide monohydrate and crystallizes in layers inclined ∼40° to the <em>ab</em> face. Hydrogen bonding between the amino and pyridinium ions to the bromide ion acceptor stabilizes the layers. Compound <strong>2</strong> is a salt of 2-amino-5-iodo­pyridium and a trihalidocobaltate(II) ion with one coordinated 2-amino-5-iodo­pyridine ligand. The halide ions are mixed Cl/Br with differing occupancies.</div></div><div><div>Reaction of 2-amino-5-iodo­pyridine (5IAP) with concentrated HBr at room temperature yielded 2-amino-5-iodo­pyridinium bromide, C₅H₆IN₂⁺·Br⁻ or (5IAPH)Br. The complex formed pale-yellow crystals, which exhibit significant hydrogen bonding between the amino and pyridinium N—H donors and bromide ion acceptors. Halogen bonding is also observed. Similarly, reaction of 5IAP with cobalt(II) chloride in mixed HCl/HBr in 1-propanol yielded 2-amino-5-iodo­pyridinium (2-amino-5-iodo­pyridine-κ<em>N</em>¹)bromido/chlorido­(0.51/2.48)cobalt(II), (C₅H₆IN₂)[CoBr_0.51Cl_2.48(C₅H₅IN₂)] or (5-IAPH)[(5IAP)CoCl_2.48Br_0.51], as blue block-shaped crystals. Two of the three halide positions exhibit mixed occupancy [Cl/Br = 0.797 (5):0.203 (5) and 0.689 (6):0.311 (6)], while the third position is occupied solely by a chloride ion. Extensive hydrogen and halogen bonding is observed.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 11","pages":"Pages 1230-1234"},"PeriodicalIF":0.5,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11660468/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142875865","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Crystal structure of [Ni(OH2)6]Cl2·(18-crown-6)2·2H2O","authors":"Jacob P. Brannon ,&nbsp;Kevin Liang ,&nbsp;S. Chantal E. Stieber","doi":"10.1107/S2056989024010041","DOIUrl":"10.1107/S2056989024010041","url":null,"abstract":"<div><div>A new crystal structure of [Ni(OH₂)₆]Cl₂·(18-crown-6)₂·2H₂O is reported, demonstrating the effect a small chloride counter-ion has on the hydrogen-bonding network.</div></div><div><div>The crystal structure of the title compound, hexa­aqua­nickel(II) dichloride–1,4,7,10,13,16-hexa­oxa­cyclo­octa­deca­ne–water (1/2/2), [Ni(H₂O)₆]Cl₂·2C₁₂H₂₄O₆·2H₂O, is reported. The asymmetric unit contains half of the Ni(OH₂)₆ moiety with a formula of C₁₂H₃₂ClNi_0.50O₁₀ at 105 K and triclinic (<em>P</em>1) symmetry. The [Ni(OH₂)₆]²⁺ cation has close to ideal octa­hedral geometry with O—Ni—O bond angles that are within 3° of idealized values. The supra­molecular structure includes hydrogen bonding between the water ligands, 18-crown-6 mol­ecules, Cl⁻ anions, and co-crystallized water solvent. Two crown ether mol­ecules flank the [Ni(OH₂)₆]²⁺ mol­ecule at the axial positions in a sandwich-like structure. The relatively symmetric hydrogen-bonding network is enabled by small Cl⁻ counter-ions and likely influences the more idealized octa­hedral geometry of [Ni(OH₂)₆]²⁺.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 11","pages":"Pages 1190-1193"},"PeriodicalIF":0.5,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11660469/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142875730","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Crystal structure of (μ2-7-{[bis­(pyridin-2-ylmeth­yl)amino-1κ3N,N′,N′′]meth­yl}-5-chloro­quinolin-8-olato-2κN;1:2κ2O)tri­chlorido-1κCl,2κ2Cl-dizinc(II)","authors":"Koji Kubono ,&nbsp;Kanata Tanaka ,&nbsp;Keita Tani ,&nbsp;Yukiyasu Kashiwagi","doi":"10.1107/S2056989024009782","DOIUrl":"10.1107/S2056989024009782","url":null,"abstract":"<div><div>The title compound is a dinuclear zinc(II) complex with three chlorido ligands and one penta­dentate ligand containing quinolin-8-olato and bis­(pyridin-2-ylmeth­yl)amine units. One Zn^II atom has a tetra­hedral coordination environment by two chlorido and chelate coordination of the N and O atoms of the quinolin-8-olato unit in the penta­dentate ligand, and the other has a distorted trigonal–bipyramidal coordination environment by one chlorido and four donating atoms except for the N atom of the quinolin-8-olato in the penta­dentate ligand. In the crystal, the mol­ecules are linked by four different kinds of inter­molecular C—H⋯Cl hydrogen bonds, forming a three-dimensional network structure.</div></div><div><div>The title compound, [Zn₂(C₂₂H₁₈ClN₄O)Cl₃], is a dinuclear zinc(II) complex with three chlorido ligands and one penta­dentate ligand containing quinolin-8-olato and bis­(pyridin-2-ylmeth­yl)amine groups. One of the two Zn^II atom adopts a tetra­hedral geometry and coordinates two chlorido ligands with chelate coord­ination of the N and O atoms of the quinolin-8-olato group in the ligand. The other Zn^II atom adopts a distorted trigonal–bipyramidal geometry, and coordinates one chlorido-O atom of the quinolin-8-olato group and three N atoms of the bis­(pyridin-2-ylmeth­yl)amine unit. In the crystal, two mol­ecules are associated through a pair of inter­molecular C—H⋯Cl hydrogen bonds, forming a dimer with an <em>R</em>₂²(12) ring motif. Another inter­molecular C—H⋯Cl hydrogen bond forms a spiral <em>C</em>(8) chain running parallel to the [010] direction. The dimers are linked by these two inter­molecular C—H⋯Cl hydrogen bonds, generating a ribbon sheet structure in <em>ac</em> plane. Two other inter­molecular C—H⋯Cl hydrogen bonds form a <em>C</em>(7) chain along the <em>c</em>-axis direction and another <em>C</em>(7) chain generated by a <em>d</em>-glide plane. The mol­ecules are cross-linked through the four inter­molecular C—H⋯Cl hydrogen bonds to form a three-dimensional network.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 11","pages":"Pages 1175-1179"},"PeriodicalIF":0.5,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11660488/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142875727","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Crystal structure, Hirshfeld surface analysis, and DFT and mol­ecular docking studies of 6-cyanona­phthalen-2-yl 4-(benz­yloxy)benzoate","authors":"Mahadevaiah Harish Kumar ,&nbsp;Shivakumar Santhosh Kumar ,&nbsp;Hirehalli Chikkegowda Devarajegowda ,&nbsp;Hosapalya Thimmaiah Srinivasa ,&nbsp;Bandrehalli Siddagangaiah Palakshamurthy","doi":"10.1107/S2056989024009964","DOIUrl":"10.1107/S2056989024009964","url":null,"abstract":"<div><div>The crystal structure of the title compound is consolidated by C—H⋯O, C—H⋯π and π–π stacking inter­actions. Hirshfeld surface analysis indicates that dispersion energy makes a dominate contribution to the isosurface.</div></div><div><div>In the title compound, C₂₅H₁₇NO₃, the torsion angle associated with the phenyl benzoate group is −173.7 (2)° and that for the benz­yloxy group is −174.8 (2)° establishing an <em>anti</em>-type conformation. The dihedral angles between the ten-membered cyanona­phthalene ring and the aromatic ring of the phenyl benzoate and the benz­yloxy fragments are 40.70 (10) and 87.51 (11)°, respectively, whereas the dihedral angle between the aromatic phenyl benzoate and the benz­yloxy fragments is 72.30 (13)°. In the crystal, the mol­ecules are linked by weak C—H⋯O inter­actions forming <em>S</em>(4) chains propagating parallel to [010]. The packing is consolidated by three C—H⋯π inter­actions and two π–π stacking inter­actions between the aromatic rings of naphthalene and phenyl benzoate with centroid-to-centroid distances of 3.9698 (15) and 3.8568 (15) Å, respectively. Inter­molecular inter­actions were qu­anti­fied using Hirshfeld surface analysis. The mol­ecular structure was further optimized by density functional theory (DFT) at the B3LYP/6–311+ G(d,p) level, revealing that the energy gap between HOMO and LUMO is 3.17 eV. Mol­ecular docking studies were carried out for the title compound as a ligand and SARS-Covid-2(PDB ID:7QF0) protein as a receptor giving a binding affinity of −9.5 kcal mol⁻¹.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 11","pages":"Pages 1180-1185"},"PeriodicalIF":0.5,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11660483/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142875841","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, crystal structure and Hirshfeld surface analysis of (2-amino-1-methyl­benzimidazole-κN3)aqua­bis­(4-oxopent-2-en-2-olato-κ2O,O′)nickel(II) ethanol monosolvate","authors":"Kyzlarkhan Siddikova ,&nbsp;Murodov Sardor ,&nbsp;Akmaljon Tojiboyev ,&nbsp;Zukhra Kadirova ,&nbsp;Jamshid Ashurov ,&nbsp;Shahlo Daminova","doi":"10.1107/S2056989024008958","DOIUrl":"10.1107/S2056989024008958","url":null,"abstract":"<div><div>The title compound was synthesized from acetyl­acetone and benzimidazole derivative. There are two independent complex mol­ecules in the asymmetric unit, which are linked by N—H⋯O and O—H⋯O hydrogen bonds along [111].</div></div><div><div>The mol­ecule of the title compound, [Ni(C₅H₇O₂)₂(C₈H₉N₃)(H₂O)]·C₂H₅OH, has triclinic (<em>P</em><blockquote><div><figure><img></figure></div></blockquote>) symmetry. This compound is of inter­est for its anti­microbial properties. The asymmetric unit comprises two independent complex mol­ecules, which are linked by N—H⋯O and O—H⋯O hydrogen bonds along [111]. Hirshfeld surface analysis indicates that 71.7% of inter­mol­ecular inter­actions come from H⋯H contacts, 17.7% from C⋯H/H⋯C contacts and 7.6% from O⋯H/H⋯O contacts, with the remaining contribution coming from N⋯H/H⋯N, C⋯N/N⋯C, C⋯C and O⋯O contacts.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 11","pages":"Pages 1186-1189"},"PeriodicalIF":0.5,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11660480/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142875891","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}